N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methylsulfanyl-2-nitrobenzamide

C18H20FN3O3S — CID 51305456

IUPACN-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methylsulfanyl-2-nitrobenzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)NCC(c2cccc(F)c2)N(C)C)c1
InChIInChI=1S/C18H20FN3O3S/c1-21(2)17(12-5-4-6-13(19)9-12)11-20-18(23)15-10-14(26-3)7-8-16(15)22(24)25/h4-10,17H,11H2,1-3H3,(H,20,23)
InChIKeyYBCNEGCSKHGBIG-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.49
Rot. Bonds7

About N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methylsulfanyl-2-nitrobenzamide

N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methylsulfanyl-2-nitrobenzamide (PubChem CID 51305456) has the molecular formula C18H20FN3O3S and a molecular weight of 377.44 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methylsulfanyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methylsulfanyl-2-nitrobenzamide
PubChem CID51305456
Molecular FormulaC18H20FN3O3S
Molecular Weight377.44 g/mol
Exact Mass377.12
IUPAC NameN-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methylsulfanyl-2-nitrobenzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)NCC(c2cccc(F)c2)N(C)C)c1
InChIInChI=1S/C18H20FN3O3S/c1-21(2)17(12-5-4-6-13(19)9-12)11-20-18(23)15-10-14(26-3)7-8-16(15)22(24)25/h4-10,17H,11H2,1-3H3,(H,20,23)
InChIKeyYBCNEGCSKHGBIG-UHFFFAOYSA-N
XLogP3.49
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide
CID 78778000
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,4-difluorobenzamide
CID 51186638
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3,5-difluorobenzamide
CID 51179438
methyl 2-hydroxy-3-[(5-methylsulfanyl-2-nitrobenzoyl)amino]propanoate
CID 103879308
5-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 112764505
N-[2-(dimethylamino)-2-phenylethyl]-2-methyl-5-methylsulfanylbenzamide
CID 134018244
N-[2-(dimethylamino)-2-phenylethyl]-2,3,4-trifluoro-5-nitrobenzamide
CID 110312851
N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,4-dimethylbenzamide
CID 25480231
5-chloro-N-[2-(3-fluorophenyl)-2-methoxyethyl]-2-nitrobenzamide
CID 90622984
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-methylbenzamide
CID 51186635
methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate
CID 27682547

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methylsulfanyl-2-nitrobenzamide?
The IUPAC name of N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methylsulfanyl-2-nitrobenzamide (CID 51305456) is N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methylsulfanyl-2-nitrobenzamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methylsulfanyl-2-nitrobenzamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methylsulfanyl-2-nitrobenzamide is CSc1ccc([N+](=O)[O-])c(C(=O)NCC(c2cccc(F)c2)N(C)C)c1.
What is the InChIKey of N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methylsulfanyl-2-nitrobenzamide?
The InChIKey is YBCNEGCSKHGBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3S/c1-21(2)17(12-5-4-6-13(19)9-12)11-20-18(23)15-10-14(26-3)7-8-16(15)22(24)25/h4-10,17H,11H2,1-3H3,(H,20,23).
What are the key properties of N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methylsulfanyl-2-nitrobenzamide?
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methylsulfanyl-2-nitrobenzamide has a molecular weight of 377.44 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methylsulfanyl-2-nitrobenzamide is sourced from PubChem (CID 51305456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).